1-(cyclopropylmethyl)-5-(1H-1,2,4-triazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 428817
• 分子式: C14H16N6O3
• 平均质量: 316.31524
• 单一同位素质量: 316.1283884
• SMILES: c12c(nn(c1CCN(C(=O)c1ncn[nH]1)C2)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1[nH]ncn1)CC1CC1
• InChI: InChI=1S/C14H16N6O3/c21-13(12-15-7-16-17-12)19-4-3-10-9(6-19)11(14(22)23)18-20(10)5-8-1-2-8/h7-8H,1-6H2,(H,22,23)(H,15,16,17)
• InChIKey: PXLYGCYLILRVJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(1H-1,2,4-triazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(2H-1,2,4-triazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-(1H-1,2,4-triazol-5-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1317983
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4508774
• LogD (pH = 7.4): -4.5932627
• Log P: -0.026020674
• 摩尔折射率: 92.9082 cm^3
• 极化性: 29.377987 Å^3
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.35
• LOG S: -1.66
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 4